<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I found the issue with my simulation and fixed the problem.</div><div>Just sharing the issue if anyone has a similar problem.<br></div><div><br></div><div>The issue with my simulation is that the image 7 scf calculation is changing the K-points after iteration1.</div><div>(May be due to a new reaction position in the reaction coordinate having higher symmetry).</div><div><br></div><div>Iteration 1: kPoints</div><div><br></div><div>number of k points= 4<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000<br> k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.7500000<br> k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000<br> k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000<br></div><div><br></div><div>iteration 2: kPoints</div><div><br></div><div>number of k points= 6<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000<br> k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000<br> k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000<br> k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000<br> k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000<br> k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000</div><div><br></div><div>Because of this it was looking for wfc5.dat and wfc6.dat <br><div> from iteration 1 as a starting point to run iteration 2.</div></div><div>Since these were not calculated in iteration 1 I simulation was getting terminated.</div><div><br></div><div>I used nosym=.true. in the &system list and it fixed the problem.</div><div><br></div><div>Thank you</div><div><br></div><div>Regards</div><div>Abdul Rawoof.<br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 6, 2019 at 9:51 PM Abdul Shaik <<a href="mailto:arshaik@asu.edu">arshaik@asu.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I am trying to run neb calculation to get diffusion barrier for Cadmium interstitial in CdTe. The simulation runs for the first iteration but stops after that with an error message "
Error in routine read_wfc (29): cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading"<br></div><div><br></div><div>The complete out log is as shown below<br></div><div><br></div><div><br> Program NEB v.6.3MaX starts on 6Feb2019 at 18:47: 2 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 247 processor cores<br> Number of MPI processes: 247<br> Threads/MPI process: 1<br><br> MPI processes distributed on 16 nodes<br> path-images division: nimage = 13<br> R & G space division: proc/nbgrp/npool/nimage = 19<br><br> parsing_file_name: ./<a href="http://cdte_cdi.neb.in" target="_blank">cdte_cdi.neb.in</a><br> Reading input from <a href="http://pw_1.in" target="_blank">pw_1.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 4D renormalized<br> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized<br> Reading input from <a href="http://pw_2.in" target="_blank">pw_2.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 4D renormalized<br> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized<br> Reading input from <a href="http://pw_3.in" target="_blank">pw_3.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 4D renormalized<br> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized<br><br> initial path length = 10.6539 bohr<br> initial inter-image distance = 0.8878 bohr<br> <br> string_method = neb<br> restart_mode = from_scratch<br> opt_scheme = broyden<br> num_of_images = 13<br> nstep_path = 20<br> CI_scheme = auto<br> first_last_opt = T<br> use_freezing = F<br> ds = 2.0000 a.u.<br> k_max = 0.3000 a.u.<br> k_min = 0.2000 a.u.<br> suggested k_max = 0.1542 a.u.<br> suggested k_min = 0.1028 a.u.<br> path_thr = 0.1000 eV / A<br><br> ------------------------------ iteration 1 ------------------------------<br><br> cpu = 0 tcpu = 6.6 self-consistency for image 1<br><br> activation energy (->) = 1.492073 eV<br> activation energy (<-) = 1.490791 eV<br><br> image energy (eV) error (eV/A) frozen<br><br> 1 -324446.4150866 0.572621 F<br> 2 -324446.0677089 1.007237 F<br> 3 -324445.4389185 1.592099 F<br> 4 -324444.9245675 2.036232 F<br> 5 -324444.9326045 1.788934 F<br> 6 -324445.4894297 1.188030 F<br> 7 -324445.8776389 0.602238 F<br> 8 -324445.4887571 1.187911 F<br> 9 -324444.9338041 1.788777 F<br> 10 -324444.9230138 2.036543 F<br> 11 -324445.4398085 1.592535 F<br> 12 -324446.0679420 1.007259 F<br> 13 -324446.4138049 0.571477 F<br><br> climbing image = 10<br><br> path length = 10.654 bohr<br> inter-image distance = 0.888 bohr<br><br> ------------------------------ iteration 2 ------------------------------<br><br> cpu = 0 tcpu = 2422.2 self-consistency for image 1<br><br><br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_wfc (29):<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br><br><br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_wfc (29):<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_wfc (29):<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> Error in routine read_wfc (29):<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br><br><br><br> stopping ...<br> stopping ...<br> stopping ...<br> stopping ...<br> stopping ...<br><br> stopping ...<br> stopping ...<br> stopping ...<br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...<br> stopping ...<br> stopping ...<br> stopping ...<br><br> stopping ...<br><br> stopping ...<br> stopping ...</div><div><br></div><div>The input file for the neb.x is as given below</div><div><br></div><div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br> string_method = 'neb',<br> nstep_path = 20,<br> ds = 2.D0,<br> opt_scheme = "broyden",<br> num_of_images = 13,<br> k_max = 0.3D0,<br> k_min = 0.2D0,<br> CI_scheme = "auto",<br> path_thr = 0.1D0,<br> first_last_opt = .true.<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br> prefix = "CdTe_NEB"<br> outdir = "/scratch/arshaik/CdTe_neb_OUT",<br> pseudo_dir = "/home/arshaik/qeProjs/CdTe/CdTe_pbesol_paw/CdTe/../../../pseudo",<br> restart_mode = 'from_scratch'<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat = 65,<br> ntyp = 2,<br> ecutwfc = 60.0D0,<br> ecutrho = 240.0D0,<br>! occupations = "smearing",<br>! degauss = 0.03D0,<br>/<br>&ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta = 0.3D0,<br> startingwfc = 'random'<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Cd 112.411 Cd.pbesol-n-kjpaw_psl.1.0.0.UPF <br> Te 127.6 Te.pbesol-n-kjpaw_psl.1.0.0.UPF <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd 6.51 0 0<br>Te 8.1375 1.6275 1.6275<br>Cd 9.765 3.255 0<br>Te 11.3925 4.8825 1.6275<br>Cd 9.765 0 3.255<br>Te 11.3925 1.6275 4.8825<br>Cd 0 0 0<br>Te 1.6275 1.6275 1.6275<br>Cd 3.255 3.255 0<br>Te 4.8825 4.8825 1.6275<br>Cd 6.51 6.51 0<br>Te 8.1375 8.1375 1.6275<br>Cd 9.765 9.765 0<br>Te 11.3925 11.3925 1.6275<br>Cd 3.255 0 3.255<br>Te 4.8825 1.6275 4.8825<br>Cd 6.51 3.255 3.255<br>Te 8.1375 4.8825 4.8825<br>Cd 9.765 6.51 3.255<br>Te 11.3925 8.1375 4.8825<br>Cd 6.51 0 6.51<br>Te 8.1375 1.6275 8.1375<br>Cd 9.765 3.255 6.51<br>Te 11.3925 4.8825 8.1375<br>Cd 9.765 0 9.765<br>Te 11.3925 1.6275 11.3925<br>Cd 0 6.51 0<br>Te 1.6275 8.1375 1.6275<br>Cd 3.255 9.765 0<br>Te 4.8825 11.3925 1.6275<br>Cd 0 3.255 3.255<br>Te 1.6275 4.8825 4.8825<br>Cd 3.255 6.51 3.255<br>Te 4.8825 8.1375 4.8825<br>Cd 6.51 9.765 3.255<br>Te 8.1375 11.3925 4.8825<br>Cd 0 0 6.51<br>Te 1.6275 1.6275 8.1375<br>Cd 3.255 3.255 6.51<br>Te 4.8825 4.8825 8.1375<br>Cd 6.51 6.51 6.51<br>Te 8.1375 8.1375 8.1375<br>Cd 9.765 9.765 6.51<br>Te 11.3925 11.3925 8.1375<br>Cd 3.255 0 9.765<br>Te 4.8825 1.6275 11.3925<br>Cd 6.51 3.255 9.765<br>Te 8.1375 4.8825 11.3925<br>Cd 9.765 6.51 9.765<br>Te 11.3925 8.1375 11.3925<br>Cd 0 9.765 3.255<br>Te 1.6275 11.3925 4.8825<br>Cd 0 6.51 6.51<br>Te 1.6275 8.1375 8.1375<br>Cd 3.255 9.765 6.51<br>Te 4.8825 11.3925 8.1375<br>Cd 0 3.255 9.765<br>Te 1.6275 4.8825 11.3925<br>Cd 3.255 6.51 9.765<br>Te 4.8825 8.1375 11.3925<br>Cd 6.51 9.765 9.765<br>Te 8.1375 11.3925 11.3925<br>Cd 0 9.765 9.765<br>Te 1.6275 11.3925 11.3925<br>Cd 4.8825 4.8825 4.8825<br>INTERMEDIATE_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd 6.51 0 0<br>Te 8.1375 1.6275 1.6275<br>Cd 9.765 3.255 0<br>Te 11.3925 4.8825 1.6275<br>Cd 9.765 0 3.255<br>Te 11.3925 1.6275 4.8825<br>Cd 0 0 0<br>Te 1.6275 1.6275 1.6275<br>Cd 3.255 3.255 0<br>Te 4.8825 4.8825 1.6275<br>Cd 6.51 6.51 0<br>Te 8.1375 8.1375 1.6275<br>Cd 9.765 9.765 0<br>Te 11.3925 11.3925 1.6275<br>Cd 3.255 0 3.255<br>Te 4.8825 1.6275 4.8825<br>Cd 6.51 3.255 3.255<br>Te 8.1375 4.8825 4.8825<br>Cd 9.765 6.51 3.255<br>Te 11.3925 8.1375 4.8825<br>Cd 6.51 0 6.51<br>Te 8.1375 1.6275 8.1375<br>Cd 9.765 3.255 6.51<br>Te 11.3925 4.8825 8.1375<br>Cd 9.765 0 9.765<br>Te 11.3925 1.6275 11.3925<br>Cd 0 6.51 0<br>Te 1.6275 8.1375 1.6275<br>Cd 3.255 9.765 0<br>Te 4.8825 11.3925 1.6275<br>Cd 0 3.255 3.255<br>Te 1.6275 4.8825 4.8825<br>Cd 3.255 6.51 3.255<br>Te 4.8825 8.1375 4.8825<br>Cd 6.51 9.765 3.255<br>Te 8.1375 11.3925 4.8825<br>Cd 0 0 6.51<br>Te 1.6275 1.6275 8.1375<br>Cd 3.255 3.255 6.51<br>Te 4.8825 4.8825 8.1375<br>Cd 6.51 6.51 6.51<br>Te 8.1375 8.1375 8.1375<br>Cd 9.765 9.765 6.51<br>Te 11.3925 11.3925 8.1375<br>Cd 3.255 0 9.765<br>Te 4.8825 1.6275 11.3925<br>Cd 6.51 3.255 9.765<br>Te 8.1375 4.8825 11.3925<br>Cd 9.765 6.51 9.765<br>Te 11.3925 8.1375 11.3925<br>Cd 0 9.765 3.255<br>Te 1.6275 11.3925 4.8825<br>Cd 0 6.51 6.51<br>Te 1.6275 8.1375 8.1375<br>Cd 3.255 9.765 6.51<br>Te 4.8825 11.3925 8.1375<br>Cd 0 3.255 9.765<br>Te 1.6275 4.8825 11.3925<br>Cd 3.255 6.51 9.765<br>Te 4.8825 8.1375 11.3925<br>Cd 6.51 9.765 9.765<br>Te 8.1375 11.3925 11.3925<br>Cd 0 9.765 9.765<br>Te 1.6275 11.3925 11.3925<br>Cd 3.255 3.255 3.255<br>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd 6.51 0 0<br>Te 8.1375 1.6275 1.6275<br>Cd 9.765 3.255 0<br>Te 11.3925 4.8825 1.6275<br>Cd 9.765 0 3.255<br>Te 11.3925 1.6275 4.8825<br>Cd 0 0 0<br>Te 1.6275 1.6275 1.6275<br>Cd 3.255 3.255 0<br>Te 4.8825 4.8825 1.6275<br>Cd 6.51 6.51 0<br>Te 8.1375 8.1375 1.6275<br>Cd 9.765 9.765 0<br>Te 11.3925 11.3925 1.6275<br>Cd 3.255 0 3.255<br>Te 4.8825 1.6275 4.8825<br>Cd 6.51 3.255 3.255<br>Te 8.1375 4.8825 4.8825<br>Cd 9.765 6.51 3.255<br>Te 11.3925 8.1375 4.8825<br>Cd 6.51 0 6.51<br>Te 8.1375 1.6275 8.1375<br>Cd 9.765 3.255 6.51<br>Te 11.3925 4.8825 8.1375<br>Cd 9.765 0 9.765<br>Te 11.3925 1.6275 11.3925<br>Cd 0 6.51 0<br>Te 1.6275 8.1375 1.6275<br>Cd 3.255 9.765 0<br>Te 4.8825 11.3925 1.6275<br>Cd 0 3.255 3.255<br>Te 1.6275 4.8825 4.8825<br>Cd 3.255 6.51 3.255<br>Te 4.8825 8.1375 4.8825<br>Cd 6.51 9.765 3.255<br>Te 8.1375 11.3925 4.8825<br>Cd 0 0 6.51<br>Te 1.6275 1.6275 8.1375<br>Cd 3.255 3.255 6.51<br>Te 4.8825 4.8825 8.1375<br>Cd 6.51 6.51 6.51<br>Te 8.1375 8.1375 8.1375<br>Cd 9.765 9.765 6.51<br>Te 11.3925 11.3925 8.1375<br>Cd 3.255 0 9.765<br>Te 4.8825 1.6275 11.3925<br>Cd 6.51 3.255 9.765<br>Te 8.1375 4.8825 11.3925<br>Cd 9.765 6.51 9.765<br>Te 11.3925 8.1375 11.3925<br>Cd 0 9.765 3.255<br>Te 1.6275 11.3925 4.8825<br>Cd 0 6.51 6.51<br>Te 1.6275 8.1375 8.1375<br>Cd 3.255 9.765 6.51<br>Te 4.8825 11.3925 8.1375<br>Cd 0 3.255 9.765<br>Te 1.6275 4.8825 11.3925<br>Cd 3.255 6.51 9.765<br>Te 4.8825 8.1375 11.3925<br>Cd 6.51 9.765 9.765<br>Te 8.1375 11.3925 11.3925<br>Cd 0 9.765 9.765<br>Te 1.6275 11.3925 11.3925<br>Cd 1.6275 4.8825 1.6275<br>END_POSITIONS<br>K_POINTS automatic<br>2 2 2 0 0 0<br>CELL_PARAMETERS angstrom<br>13.02000000000000 0.00000000000000 0.00000000000000<br>0.00000000000000 13.02000000000000 0.00000000000000<br>0.00000000000000 0.00000000000000 13.02000000000000<br>END_ENGINE_INPUT<br>END</div><div><br></div><div>I am calling the neb.x with the following sbatch script</div><div><br></div><div>#!/bin/bash<br> <br>#SBATCH --ntasks=16 --cpus-per-task=16 <br>#SBATCH --qos=normal --mem-per-cpu=2G # number of nodes<br>#SBATCH -t 1-12:00 # wall time (D-HH:MM)<br>#SBATCH -o slurm.%j.out # STDOUT (%j = JobId)<br>#SBATCH -e slurm.%j.err # STDERR (%j = JobId)<br>#SBATCH --mail-type=ALL # Send a notification when the job starts, stops, or fails<br>#SBATCH --mail-user=<a href="mailto:arshaik@asu.edu" target="_blank">arshaik@asu.edu</a> # send-to address</div><div><br>source /home/arshaik/tools/scripts/load_qe.sh<br><br>mpirun -np 247 neb.x -ni 13 -nk 1 -nt 1 -nd 144 -inp ./<a href="http://cdte_cdi.neb.in" target="_blank">cdte_cdi.neb.in</a> | tee cdte_cdi.neb.out<br></div><div><br></div><div>Please help how to resolve this. <br></div><div><br></div><div>Regards</div><div>Abdul Rawoof.<br></div></div></div></div></div>
</blockquote></div></div>